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BDBM490306

E3L020752
Internal ID: BDB020752
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020752/BDB020752.sdf
Basic Properties
Compound ID
E3L020752
Internal ID
BDB020752
Molecular formula
C27H28N6O4S
Molecular weight
532.626000
Exact mass
532.189274
XLogP
4.3074
TPSA
126.4000
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 100.00000000 nM
6 activity record(s) imported
InChIKey
DPBJTLODUKODGK-UHFFFAOYSA-N
SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)OCc2nccs2)c1C
Aliases
BDBM490306 (preferred) N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-5-yl)-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxamide (source_name) BDBM490306 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490306 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490306 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490306 Open - 10.7270/Q21C210W
PubChem CID138733408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)OCc2nccs2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020752/BDB020752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020752/BDB020752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020752/BDB020752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020752/BDB020752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020752/BDB020752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490306 IC50 <100 nM High DOI: 10.7270/Q21C210W 3 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490306 IC50 <100 nM High DOI: 10.7270/Q21C210W 3 source records